MMsINC Database Search


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MMsINC code: MMs01075039

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccccc1C)c1cc(N)ccc1

InChI:

InChI=1/C14H14N2O/c1-10-5-2-3-8-13(10)16-14(17)11-6-4-7-12(15)9-11/h2-9H,15H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7634 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.23622	SlogP: 2.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0168737	Sterimol/B1: 2.0902	Sterimol/B2: 2.15783	Sterimol/B3: 3.00325
Sterimol/B4: 6.65534	Sterimol/L: 14.4818

Surface and Volume Properties
Accessible surface: 455.854	Positive charged surface: 268.129	Negative charged surface: 187.725	Volume: 228.875
Hydrophobic surface: 365.047	Hydrophilic surface: 90.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.